methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate

C33H29N7O2 — CID 23545487

IUPACmethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate
SMILESCOC(=O)c1cc2nc(c1)CN1Cc3cccc(n3)-c3cccc(n3)CN(C2)Cc2cccc(n2)-c2cccc(n2)C1
InChIInChI=1S/C33H29N7O2/c1-42-33(41)22-14-27-20-39-16-23-6-2-10-29(35-23)30-11-3-7-24(36-30)18-40(21-28(15-22)34-27)19-26-9-5-13-32(38-26)31-12-4-8-25(17-39)37-31/h2-15H,16-21H2,1H3
InChIKeyLZTSXGAPVZJAOH-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.81
Rot. Bonds1

About methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate

methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate (PubChem CID 23545487) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate.

Molecular Properties

Compound Namemethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate
PubChem CID23545487
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Namemethyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate
SMILESCOC(=O)c1cc2nc(c1)CN1Cc3cccc(n3)-c3cccc(n3)CN(C2)Cc2cccc(n2)-c2cccc(n2)C1
InChIInChI=1S/C33H29N7O2/c1-42-33(41)22-14-27-20-39-16-23-6-2-10-29(35-23)30-11-3-7-24(36-30)18-40(21-28(15-22)34-27)19-26-9-5-13-32(38-26)31-12-4-8-25(17-39)37-31/h2-15H,16-21H2,1H3
InChIKeyLZTSXGAPVZJAOH-UHFFFAOYSA-N
XLogP4.81
TPSA97.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate?
The IUPAC name of methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate (CID 23545487) is methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate.
What is the SMILES notation for methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate?
The canonical SMILES for methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate is COC(=O)c1cc2nc(c1)CN1Cc3cccc(n3)-c3cccc(n3)CN(C2)Cc2cccc(n2)-c2cccc(n2)C1.
What is the InChIKey of methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate?
The InChIKey is LZTSXGAPVZJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-42-33(41)22-14-27-20-39-16-23-6-2-10-29(35-23)30-11-3-7-24(36-30)18-40(21-28(15-22)34-27)19-26-9-5-13-32(38-26)31-12-4-8-25(17-39)37-31/h2-15H,16-21H2,1H3.
What are the key properties of methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate?
methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-30-carboxylate is sourced from PubChem (CID 23545487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).